| | COMPOUND: C15763 | |
Entry |
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Name |
|
Formula |
C52H60N10O14S2
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Exact mass |
1112.3732
|
Mol weight |
1113.2214
|
Structure |
|
Sequence |
0 3HQA 1 D-Ser 2 Ala 3 Cys 4 N-Methyl-cyclopropane (Dimer) |
Type |
NRP |
Comment |
3 Cys is modified by N-methyl. (i.e. N-Methylcysteine, MeCys)
|
Other DBs |
|
KCF data |
ATOM 78
1 N1x N 21.3500 -23.3800
2 C5x C 21.3500 -21.9800
3 C5x C 23.8000 -23.3800
4 C1y C 22.5400 -24.0800
5 C1y C 26.1800 -23.3800
6 N1y N 24.9900 -24.0800
7 N1y N 28.6300 -23.3800
8 C5x C 27.4400 -24.0800
9 O7x O 31.0800 -21.9800
10 C7x C 31.0800 -23.3800
11 C1z C 29.8200 -24.0800
12 C1y C 20.1600 -21.2800
13 C1x C 20.1600 -19.8800
14 O7x O 21.3500 -19.1800
15 C5x C 31.0800 -19.1800
16 C1y C 32.2700 -19.8800
17 C1x C 32.2700 -21.2800
18 C7x C 21.3500 -17.7800
19 C1z C 22.5400 -17.0800
20 N1y N 23.8000 -17.7800
21 C5x C 24.9900 -17.0800
22 C1y C 26.1800 -17.7800
23 N1y N 27.4400 -17.0800
24 C5x C 28.6300 -17.7800
25 C1y C 29.8200 -17.0800
26 N1x N 31.0800 -17.7800
27 O5x O 29.8900 -19.8800
28 C1a C 29.8200 -15.6800
29 O5x O 28.6300 -19.1800
30 C1a C 27.4400 -15.6800
31 C1x C 26.1800 -19.1800
32 S3x S 24.9900 -19.8800
33 S3x S 24.9900 -21.2800
34 C1x C 26.1800 -21.9800
35 O5x O 24.9900 -15.6800
36 C1a C 23.8000 -19.1800
37 O6a O 20.1600 -17.0800
38 N1b N 18.9700 -21.9800
39 C5a C 17.7800 -21.2800
40 C8y C 16.5900 -21.9800
41 O5a O 17.7800 -19.8800
42 O5x O 22.5400 -21.2800
43 C1a C 22.5400 -25.4800
44 O5x O 23.8000 -21.9800
45 C1a C 24.9900 -25.4800
46 O5x O 27.4400 -25.4800
47 C1a C 28.6300 -21.9800
48 O6a O 32.2700 -24.0800
49 N1b N 33.4600 -19.1800
50 C5a C 34.6500 -19.8800
51 C8y C 35.8400 -19.1800
52 O5a O 34.6500 -21.2800
53 C8y C 16.5900 -23.3800
54 C8x C 15.3300 -24.0800
55 C8y C 14.1400 -23.3800
56 C8y C 14.1400 -21.9800
57 N5x N 15.3300 -21.2800
58 C8x C 12.9500 -24.0800
59 C8x C 11.6900 -23.3800
60 C8x C 11.6900 -21.9800
61 C8x C 12.9500 -21.2800
62 O1a O 17.7800 -24.0800
63 C8y C 35.8400 -17.7800
64 C8x C 37.1000 -17.0800
65 C8y C 38.2900 -17.7800
66 C8y C 38.2900 -19.1800
67 N5x N 37.1000 -19.8800
68 C8x C 39.4800 -17.0800
69 C8x C 40.7400 -17.7800
70 C8x C 40.7400 -19.1800
71 C8x C 39.4800 -19.8800
72 O1a O 34.6500 -17.0800
73 C1x C 30.5200 -25.2700
74 C1y C 29.1200 -25.2700
75 C1a C 28.1400 -26.2500
76 C1x C 21.8400 -15.8900
77 C1y C 23.2400 -15.8900
78 C1a C 24.2200 -14.9100
BOND 85
1 1 2 1
2 3 4 1
3 1 4 1
4 5 6 1
5 3 6 1
6 7 8 1
7 5 8 1
8 9 10 1
9 10 11 1
10 7 11 1
11 2 12 1
12 12 13 1
13 13 14 1
14 15 16 1
15 16 17 1
16 9 17 1
17 14 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 1
24 24 25 1
25 25 26 1
26 26 15 1
27 15 27 2
28 25 28 1
29 24 29 2
30 23 30 1
31 22 31 1
32 31 32 1
33 32 33 1
34 33 34 1
35 5 34 1
36 21 35 2
37 20 36 1
38 18 37 2
39 12 38 1
40 38 39 1
41 39 40 1
42 39 41 2
43 2 42 2
44 4 43 1
45 3 44 2
46 6 45 1
47 8 46 2
48 7 47 1
49 10 48 2
50 16 49 1
51 49 50 1
52 50 51 1
53 50 52 2
54 40 53 1
55 53 54 2
56 54 55 1
57 55 56 2
58 56 57 1
59 40 57 2
60 55 58 1
61 58 59 2
62 59 60 1
63 60 61 2
64 56 61 1
65 53 62 1
66 51 63 1
67 63 64 2
68 64 65 1
69 65 66 2
70 66 67 1
71 51 67 2
72 65 68 1
73 68 69 2
74 69 70 1
75 70 71 2
76 66 71 1
77 63 72 1
78 11 73 1
79 11 74 1
80 74 73 1
81 74 75 1
82 19 76 1
83 19 77 1
84 76 77 1
85 77 78 1
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